ChemSpider 2D Image | MFCD04011168 | C15H21N5O5

MFCD04011168

  • Molecular FormulaC15H21N5O5
  • Average mass351.358 Da
  • Monoisotopic mass351.154266 Da
  • ChemSpider ID3094310

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,3-Diméthyl-8-(4-morpholinylméthyl)-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-8-(4-morpholinylmethyl)-2,6-dioxo-, methyl ester [ACD/Index Name]
Methyl [1,3-dimethyl-8-(4-morpholinylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate [ACD/IUPAC Name]
Methyl-[1,3-dimethyl-8-(4-morpholinylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetat [German] [ACD/IUPAC Name]
MFCD04011168
(1,3-Dimethyl-8-morpholin-4-ylmethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid methyl ester
841206-57-3 [RN]
methyl [1,3-dimethyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl]acetate
methyl 2-(1,3-dimethyl-8-(morpholinomethyl)-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)acetate
methyl 2-(1,3-dimethyl-8-(morpholinomethyl)-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000101870 [DBID]
SMR000016448 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 551.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 87.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -0.74
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.36
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.65
    Polar Surface Area: 97 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 238.6±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.28E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3781
       log Kow used: -1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3427e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (KowWin est)
  Log Kaw used:  -16.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2018
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0011
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0243
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.37E-008 Pa (3.28E-010 mm Hg)
  Log Koa (Koawin est  ): 15.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.6 
       Octanol/air (Koa) model:  966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.1276 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.44E+015  hours   (1.433E+014 days)
    Half-Life from Model Lake : 3.753E+016  hours   (1.564E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02e-008       1.36         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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